5-{[(2,5-difluorophenyl)methyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 612478
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(ccc(c1)F)F)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cc(F)ccc1F)C(=O)N(C)C
• InChI: InChI=1S/C20H24F2N4O/c1-4-9-26-18-8-6-15(11-16(18)19(24-26)20(27)25(2)3)23-12-13-10-14(21)5-7-17(13)22/h4-5,7,10,15,23H,1,6,8-9,11-12H2,2-3H3
• InChIKey: VNKTZWKWXYOGSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,5-difluorophenyl)methyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(2,5-difluorophenyl)methyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-[(2,5-difluorobenzyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18087201
• LogD (pH = 7.4): 1.856007
• Log P: 2.9814034
• 摩尔折射率: 113.2846 cm^3
• 极化性: 37.744663 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6